(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide

C13H18F2N2O2S — CID 97343920

IUPAC(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C13H18F2N2O2S/c1-2-16-20(18,19)10-6-7-17(8-10)9-11-12(14)4-3-5-13(11)15/h3-5,10,16H,2,6-9H2,1H3/t10-/m0/s1
InChIKeyXDXGYUPRSIUOTL-JTQLQIEISA-N
MW304.36 g/mol
LogP1.48
Rot. Bonds5

About (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide

(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide (PubChem CID 97343920) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide
PubChem CID97343920
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C13H18F2N2O2S/c1-2-16-20(18,19)10-6-7-17(8-10)9-11-12(14)4-3-5-13(11)15/h3-5,10,16H,2,6-9H2,1H3/t10-/m0/s1
InChIKeyXDXGYUPRSIUOTL-JTQLQIEISA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115300011
N-ethyl-1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-3-sulfonamide
CID 75500088
(3S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-3-sulfonamide
CID 99782185
N-ethyl-1-(thiophen-3-ylmethyl)pyrrolidine-3-sulfonamide
CID 75518432
(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
CID 97158073
N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]ethanesulfonamide
CID 95331166
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
N-(3-ethylphenyl)-2-[3-(ethylsulfamoyl)pyrrolidin-1-yl]acetamide
CID 126817515
1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75518425
(3R)-1-[(2,6-difluorophenyl)methyl]-3-(dimethylsulfamoylamino)piperidine
CID 95322592
[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069119
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836422

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide (CID 97343920) is (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide is CCNS(=O)(=O)[C@H]1CCN(Cc2c(F)cccc2F)C1.
What is the InChIKey of (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The InChIKey is XDXGYUPRSIUOTL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-2-16-20(18,19)10-6-7-17(8-10)9-11-12(14)4-3-5-13(11)15/h3-5,10,16H,2,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
(3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide has a molecular weight of 304.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-difluorophenyl)methyl]-N-ethylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 97343920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).